N-(2,3-dihydro-1-benzofuran-3-yl)-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 824693
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NC1c2c(OC1)cccc2
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC1COc2c1cccc2
• InChI: InChI=1S/C17H21N5O2/c18-11-5-7-12(8-6-11)22-9-14(20-21-22)17(23)19-15-10-24-16-4-2-1-3-13(15)16/h1-4,9,11-12,15H,5-8,10,18H2,(H,19,23)/t11-,12+,15?
• InChIKey: SPXPOSRYNBHESC-ODOQXGPZSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-3-yl)-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-3-yl)-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-(2,3-dihydro-1-benzofuran-3-yl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.7491665
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7867553
• LogD (pH = 7.4): -1.4985627
• Log P: 1.0707517
• 摩尔折射率: 100.0397 cm^3
• 极化性: 34.11317 Å^3
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.01
• LOG S: -2.89
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 3